ACCESSION: MSBNK-Eawag-EQ370106
RECORD_TITLE: Chlorthal-dimethyl; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3701

CH$NAME: Chlorthal-dimethyl
CH$NAME: Dimethyl 2,3,5,6-tetrachloroterephthalate
CH$NAME: Dimethyl 2,3,5,6-tetrachlorobenzene-1,4-dicarboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₆Cl₄O₄
CH$EXACT_MASS: 329.90202
CH$SMILES: COC(=O)C1=C(C(=C(C(=C1Cl)Cl)C(=O)OC)Cl)Cl
CH$IUPAC: InChI=1S/C10H6Cl4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3
CH$LINK: CAS 1861-32-1
CH$LINK: CHEBI 34664
CH$LINK: KEGG C14744
CH$LINK: PUBCHEM CID:2943
CH$LINK: INCHIKEY NPOJQCVWMSKXDN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2839
CH$LINK: COMPTOX DTXSID0024000

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 245.1745
MS$FOCUSED_ION: PRECURSOR_M/Z 330.9093
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-0002-9110000000-8490590b07c9e7184a6d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 1.11
  55.0543 C4H7+ 1 55.0542 0.97
  62.9632 CClO+ 1 62.9632 0.34
  65.0387 C5H5+ 1 65.0386 1.44
  67.0543 C5H7+ 1 67.0542 1.24
  79.0543 C6H7+ 1 79.0542 0.93
  83.0492 C5H7O+ 1 83.0491 0.23
  86.9634 C3ClO+ 1 86.9632 1.51
  91.0543 C7H7+ 1 91.0542 1.14
  95.0492 C6H7O+ 1 95.0491 0.93
  98.9843 CH4ClO3+ 1 98.9843 -0.89
  102.9582 C3ClO2+ 1 102.9581 0.26
  106.9451 C3HCl2+ 1 106.945 1.2
  117.9373 C4Cl2+ 1 117.9372 0.88
  129.9373 C5Cl2+ 1 129.9372 0.72
  130.9451 C5HCl2+ 1 130.945 0.75
  140.9061 C3Cl3+ 1 140.906 0.71
  141.9373 C6Cl2+ 1 141.9372 1.22
  142.9453 C6HCl2+ 1 142.945 2.51
  152.9062 C4Cl3+ 1 152.906 1.05
  156.9609 C7H3Cl2+ 1 156.9606 1.9
  164.9062 C5Cl3+ 1 164.906 1.34
  166.9217 C5H2Cl3+ 1 166.9217 0.36
  172.9673 C6H3Cl2N2+ 1 172.9668 3.12
  174.9351 C6HCl2O2+ 1 174.9348 1.65
  174.9797 C6H4ClO4+ 1 174.9793 2.61
  176.9061 C6Cl3+ 1 176.906 0.34
  177.9141 C6HCl3+ 1 177.9138 1.32
  178.9217 C6H2Cl3+ 1 178.9217 0.17
  179.9297 C6H3Cl3+ 1 179.9295 1.42
  190.922 C7H2Cl3+ 1 190.9217 1.78
  193.9088 C6HCl3O+ 1 193.9087 0.16
  199.8752 C5Cl4+ 1 199.8749 1.84
  204.9013 C7Cl3O+ 1 204.9009 1.64
  211.875 C6Cl4+ 1 211.8749 0.56
  212.8828 C6HCl4+ 1 212.8827 0.67
  220.8961 C7Cl3O2+ 1 220.8958 1.32
  227.87 C6Cl4O+ 1 227.8698 1.2
  240.8777 C7HCl4O+ 1 240.8776 0.45
  240.8891 C6HCl4N2+ 1 240.8888 1.02
  255.8648 C7Cl4O2+ 1 255.8647 0.58
  270.8883 C8H3Cl4O2+ 1 270.8882 0.64
  271.86 C7Cl4O3+ 1 271.8596 1.45
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  53.0022 1873.2 2
  55.0543 5607.7 7
  62.9632 801.9 1
  65.0387 801 1
  67.0543 5062.7 7
  79.0543 4634.4 6
  83.0492 911.2 1
  86.9634 2065 2
  91.0543 5751.8 8
  95.0492 1890 2
  98.9843 713747.4 999
  102.9582 838.1 1
  106.9451 2486.3 3
  117.9373 5267.6 7
  129.9373 1476.7 2
  130.9451 2891.7 4
  140.9061 4904.3 6
  141.9373 4072.4 5
  142.9453 1771.8 2
  152.9062 13363.3 18
  156.9609 8098.7 11
  164.9062 74228.6 103
  166.9217 4298.6 6
  172.9673 1972 2
  174.9351 2355.3 3
  174.9797 753.6 1
  176.9061 2177.2 3
  177.9141 4354.2 6
  178.9217 925.5 1
  179.9297 6937.1 9
  190.922 1714.7 2
  193.9088 1443.1 2
  199.8752 1727.8 2
  204.9013 1449.3 2
  211.875 2072.9 2
  212.8828 5454 7
  220.8961 65766.4 92
  227.87 14888.9 20
  240.8777 3072.3 4
  240.8891 7903.1 11
  255.8648 5031.4 7
  270.8883 1625.5 2
  271.86 1523.8 2
//